# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tk19001
_database_code_depnum_ccdc_archive 'CCDC 2026788'
loop_
_audit_author_name
_audit_author_address
'Jordann Wells'
;University of Uppsala
Sweden
;
_audit_update_record             
;
2020-09-01 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT971_tk19001             
;
PROBLEM: Check Calcd Resid. Dens.  0.75A   From Au1             6.52 eA-3  
RESPONSE: Residual electron density due to large atomic number of Au
;
_vrf_PLAT972_tk19001             
;
PROBLEM: Check Calcd Resid. Dens.  0.63A   From Au1            -2.67 eA-3  
RESPONSE: Residual electron density due to large atomic number of Au
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H36 Au N2 P S'
_chemical_formula_sum            'C24 H36 Au N2 P S'
_chemical_formula_weight         612.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4554(4)
_cell_length_b                   11.6097(6)
_cell_length_c                   11.8845(5)
_cell_angle_alpha                96.8350(10)
_cell_angle_beta                 111.0030(10)
_cell_angle_gamma                94.0950(10)
_cell_volume                     1200.09(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    170.15
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.296
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1059 before and 0.0635 after correction. The Ratio of minimum to maximum transmission is 0.9058. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            53061
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.571
_diffrn_reflns_theta_min         1.780
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6212
_reflns_number_total             6700
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         6.432
_refine_diff_density_min         -2.642
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         6700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+4.9030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0643
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C19(H19), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C8(H8A,H8B), C24(H24A,H24B), C18(H18A,H18B), C23(H23A,H23B),
 C14(H14A,H14B), C12(H12A,H12B), C9(H9A,H9B), C21(H21A,H21B), C17(H17A,H17B),
 C10(H10A,H10B), C22(H22A,H22B), C11(H11A,H11B), C15(H15A,H15B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.30354(2) 0.67528(2) 0.48028(2) 0.02465(4) Uani 1 1 d . . . . .
P1 P 0.37955(10) 0.68244(7) 0.31795(7) 0.01788(16) Uani 1 1 d . . . . .
S1 S 0.34732(19) 0.94360(12) 0.84956(13) 0.0553(3) Uani 1 1 d . . . . .
C7 C 0.3199(4) 0.5415(3) 0.2140(3) 0.0201(6) Uani 1 1 d . . . . .
H7 H 0.206243 0.526464 0.186378 0.024 Uiso 1 1 calc R . . . .
N1 N 0.3395(5) 0.8661(3) 0.7247(3) 0.0379(8) Uani 1 1 d . . . . .
C19 C 0.2890(4) 0.7933(3) 0.2271(3) 0.0196(6) Uani 1 1 d . . . . .
H19 H 0.327651 0.795971 0.159267 0.023 Uiso 1 1 calc R . . . .
N2 N 0.2525(5) 0.8545(4) 0.8989(4) 0.0445(9) Uani 1 1 d . . . . .
C1 C 0.2282(4) 0.6654(3) 0.6211(3) 0.0260(7) Uani 1 1 d . . . . .
C20 C 0.3296(4) 0.9147(3) 0.3063(3) 0.0258(7) Uani 1 1 d . . . . .
H20A H 0.297309 0.912053 0.376568 0.031 Uiso 1 1 calc R . . . .
H20B H 0.441593 0.936618 0.338334 0.031 Uiso 1 1 calc R . . . .
C13 C 0.5878(4) 0.7119(3) 0.3578(3) 0.0233(7) Uani 1 1 d . . . . .
H13 H 0.625607 0.633679 0.355403 0.028 Uiso 1 1 calc R . . . .
C8 C 0.3577(4) 0.5390(3) 0.0990(3) 0.0257(7) Uani 1 1 d . . . . .
H8A H 0.469533 0.555239 0.122231 0.031 Uiso 1 1 calc R . . . .
H8B H 0.309574 0.600722 0.053022 0.031 Uiso 1 1 calc R . . . .
C24 C 0.1156(4) 0.7604(3) 0.1718(3) 0.0238(7) Uani 1 1 d . . . . .
H24A H 0.090831 0.685076 0.116042 0.029 Uiso 1 1 calc R . . . .
H24B H 0.077417 0.749899 0.237866 0.029 Uiso 1 1 calc R . . . .
C3 C 0.2069(5) 0.7561(4) 0.8160(3) 0.0312(8) Uani 1 1 d . . . . .
C18 C 0.6374(4) 0.7748(3) 0.2690(4) 0.0278(7) Uani 1 1 d . . . . .
H18A H 0.585890 0.731659 0.185073 0.033 Uiso 1 1 calc R . . . .
H18B H 0.606214 0.854381 0.270139 0.033 Uiso 1 1 calc R . . . .
C23 C 0.0354(5) 0.8540(4) 0.1017(4) 0.0308(8) Uani 1 1 d . . . . .
H23A H 0.063090 0.856834 0.029126 0.037 Uiso 1 1 calc R . . . .
H23B H -0.076420 0.832657 0.072881 0.037 Uiso 1 1 calc R . . . .
C2 C 0.2582(4) 0.7622(4) 0.7157(3) 0.0287(8) Uani 1 1 d . . . . .
C6 C 0.1478(5) 0.5687(4) 0.6348(4) 0.0312(8) Uani 1 1 d . . . . .
H6 H 0.128228 0.500731 0.575806 0.037 Uiso 1 1 calc R . . . .
C14 C 0.6705(5) 0.7755(4) 0.4881(4) 0.0321(8) Uani 1 1 d . . . . .
H14A H 0.641258 0.732460 0.545147 0.038 Uiso 1 1 calc R . . . .
H14B H 0.639080 0.854719 0.495012 0.038 Uiso 1 1 calc R . . . .
C5 C 0.0902(5) 0.5614(4) 0.7314(4) 0.0392(10) Uani 1 1 d . . . . .
H5 H 0.031812 0.491746 0.732339 0.047 Uiso 1 1 calc R . . . .
C12 C 0.3841(5) 0.4421(3) 0.2835(4) 0.0309(8) Uani 1 1 d . . . . .
H12A H 0.497001 0.457177 0.317903 0.037 Uiso 1 1 calc R . . . .
H12B H 0.348662 0.440725 0.352303 0.037 Uiso 1 1 calc R . . . .
C9 C 0.2998(5) 0.4195(4) 0.0177(4) 0.0323(8) Uani 1 1 d . . . . .
H9A H 0.187307 0.405041 -0.009348 0.039 Uiso 1 1 calc R . . . .
H9B H 0.326356 0.419035 -0.055763 0.039 Uiso 1 1 calc R . . . .
C21 C 0.2511(5) 1.0059(3) 0.2320(4) 0.0315(8) Uani 1 1 d . . . . .
H21A H 0.288311 1.011949 0.164701 0.038 Uiso 1 1 calc R . . . .
H21B H 0.277184 1.083117 0.284717 0.038 Uiso 1 1 calc R . . . .
C17 C 0.8092(5) 0.7830(4) 0.3037(5) 0.0406(10) Uani 1 1 d . . . . .
H17A H 0.839148 0.703335 0.295515 0.049 Uiso 1 1 calc R . . . .
H17B H 0.838852 0.826315 0.247057 0.049 Uiso 1 1 calc R . . . .
C10 C 0.3711(5) 0.3232(4) 0.0872(4) 0.0357(9) Uani 1 1 d . . . . .
H10A H 0.331460 0.246529 0.034151 0.043 Uiso 1 1 calc R . . . .
H10B H 0.483125 0.335149 0.109703 0.043 Uiso 1 1 calc R . . . .
C22 C 0.0784(5) 0.9736(4) 0.1794(4) 0.0330(9) Uani 1 1 d . . . . .
H22A H 0.040050 0.973711 0.246768 0.040 Uiso 1 1 calc R . . . .
H22B H 0.029911 1.032552 0.129197 0.040 Uiso 1 1 calc R . . . .
C4 C 0.1200(5) 0.6552(4) 0.8215(4) 0.0375(10) Uani 1 1 d . . . . .
H4 H 0.082963 0.652053 0.885690 0.045 Uiso 1 1 calc R . . . .
C11 C 0.3349(5) 0.3231(3) 0.2018(4) 0.0361(9) Uani 1 1 d . . . . .
H11A H 0.387828 0.263141 0.247930 0.043 Uiso 1 1 calc R . . . .
H11B H 0.223740 0.302064 0.178502 0.043 Uiso 1 1 calc R . . . .
C15 C 0.8439(5) 0.7853(4) 0.5237(4) 0.0419(11) Uani 1 1 d . . . . .
H15A H 0.894466 0.831004 0.606410 0.050 Uiso 1 1 calc R . . . .
H15B H 0.876650 0.706174 0.525768 0.050 Uiso 1 1 calc R . . . .
C16 C 0.8934(5) 0.8444(4) 0.4334(5) 0.0485(12) Uani 1 1 d . . . . .
H16A H 0.872919 0.926922 0.439241 0.058 Uiso 1 1 calc R . . . .
H16B H 1.004575 0.843733 0.454871 0.058 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2954(8) . ?
Au1 C1 2.052(3) . ?
P1 C7 1.846(3) . ?
P1 C19 1.838(3) . ?
P1 C13 1.848(4) . ?
S1 N1 1.616(4) . ?
S1 N2 1.614(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.530(5) . ?
C7 C12 1.533(5) . ?
N1 C2 1.355(5) . ?
C19 H19 1.0000 . ?
C19 C20 1.538(5) . ?
C19 C24 1.531(5) . ?
N2 C3 1.349(6) . ?
C1 C2 1.425(5) . ?
C1 C6 1.369(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.523(5) . ?
C13 H13 1.0000 . ?
C13 C18 1.536(5) . ?
C13 C14 1.528(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.534(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.527(5) . ?
C3 C2 1.446(5) . ?
C3 C4 1.404(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.519(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.514(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.444(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.531(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.369(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.527(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.521(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.525(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.515(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.519(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C4 H4 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.527(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 177.90(11) . . ?
C7 P1 Au1 110.63(11) . . ?
C7 P1 C13 105.29(16) . . ?
C19 P1 Au1 110.91(11) . . ?
C19 P1 C7 106.36(15) . . ?
C19 P1 C13 107.80(16) . . ?
C13 P1 Au1 115.33(12) . . ?
N2 S1 N1 101.4(2) . . ?
P1 C7 H7 106.8 . . ?
C8 C7 P1 114.8(2) . . ?
C8 C7 H7 106.8 . . ?
C8 C7 C12 111.0(3) . . ?
C12 C7 P1 110.2(2) . . ?
C12 C7 H7 106.8 . . ?
C2 N1 S1 106.2(3) . . ?
P1 C19 H19 108.7 . . ?
C20 C19 P1 110.6(2) . . ?
C20 C19 H19 108.7 . . ?
C24 C19 P1 110.0(2) . . ?
C24 C19 H19 108.7 . . ?
C24 C19 C20 110.2(3) . . ?
C3 N2 S1 106.5(3) . . ?
C2 C1 Au1 121.3(3) . . ?
C6 C1 Au1 124.8(3) . . ?
C6 C1 C2 114.0(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 C19 110.6(3) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
P1 C13 H13 106.1 . . ?
C18 C13 P1 115.6(3) . . ?
C18 C13 H13 106.1 . . ?
C14 C13 P1 112.3(3) . . ?
C14 C13 H13 106.1 . . ?
C14 C13 C18 109.9(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 C9 110.6(3) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C19 C24 H24A 109.3 . . ?
C19 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C23 C24 C19 111.6(3) . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
N2 C3 C2 112.9(4) . . ?
N2 C3 C4 126.1(4) . . ?
C4 C3 C2 120.9(4) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C17 C18 C13 110.8(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C22 C23 C24 112.0(3) . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
N1 C2 C1 125.2(3) . . ?
N1 C2 C3 113.0(4) . . ?
C1 C2 C3 121.8(4) . . ?
C1 C6 H6 117.3 . . ?
C1 C6 C5 125.4(4) . . ?
C5 C6 H6 117.3 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C13 C14 C15 111.1(3) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C7 C12 H12A 109.2 . . ?
C7 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C11 C12 C7 112.1(3) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 C8 110.3(3) . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 C22 110.9(3) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C16 C17 C18 111.4(4) . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.9(3) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C23 C22 C21 110.6(3) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.9(4) . . ?
C5 C4 H4 121.1 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 C12 111.9(3) . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.3(4) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C17 C16 C15 111.4(4) . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pos2001
_database_code_depnum_ccdc_archive 'CCDC 2125287'
loop_
_audit_author_name
_audit_author_address
'Jordann Wells'
;University of Uppsala
Sweden
;
_audit_update_record             
;
2021-11-30 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT242_pos2001             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C7 Check 
RESPONSE: False alarm due to minor disorder of t-butyl group. 
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H30 Au N2 P S'
_chemical_formula_sum            'C18 H30 Au N2 P S'
_chemical_formula_weight         534.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.4072(2)
_cell_length_b                   13.1964(4)
_cell_length_c                   9.2110(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.7530(10)
_cell_angle_gamma                90
_cell_volume                     1019.72(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    170.15
_cell_measurement_theta_max      33.68
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.611
_shelx_estimated_absorpt_T_min   0.213
_exptl_absorpt_coefficient_mu    7.396
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.4355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1363 before and 0.0608 after correction. The Ratio of minimum to maximum transmission is 0.5832. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41113
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.780
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3291
_reflns_number_total             4223
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.028
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         4223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+1.2916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0759
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Au1(0.5) C1(0.5) C2(0.5) C3(0.5) C4(0.5) H4(0.5) C5(0.5) H5(0.5)
 C6(0.5) H6(0.5) S1(0.5) N1(0.5) N2(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6)
3.b Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.27286(2) 0.22904(2) 0.42165(2) 0.02564(7) Uani 0.5 1 d . . . A -1
P1 P 0.45603(9) 0.250000 0.24670(8) 0.02298(15) Uani 1 2 d S T P . .
C11 C 0.3451(4) 0.250000 0.0600(4) 0.0367(8) Uani 1 2 d S T P A .
C7 C 0.5850(3) 0.3671(2) 0.2698(3) 0.0358(5) Uani 1 1 d . . . . .
C13 C 0.2369(7) 0.1590(4) 0.0469(6) 0.0891(19) Uani 1 1 d . . . . .
H13A H 0.300935 0.097702 0.036580 0.134 Uiso 1 1 calc GR . . A .
H13B H 0.162369 0.166669 -0.038751 0.134 Uiso 1 1 calc GR . . . .
H13C H 0.177006 0.153499 0.134322 0.134 Uiso 1 1 calc GR . . . .
C8 C 0.6619(7) 0.3698(4) 0.4230(6) 0.095(2) Uani 1 1 d . . . . .
H8A H 0.752958 0.323292 0.430284 0.142 Uiso 1 1 calc GR . . . .
H8B H 0.583911 0.348987 0.491781 0.142 Uiso 1 1 calc GR . . . .
H8C H 0.698528 0.438750 0.446182 0.142 Uiso 1 1 calc GR . . . .
C9 C 0.4808(8) 0.4599(3) 0.2610(9) 0.120(3) Uani 1 1 d . . . . .
H9A H 0.543223 0.519054 0.295056 0.180 Uiso 1 1 calc GR . . . .
H9B H 0.391018 0.450501 0.322337 0.180 Uiso 1 1 calc GR . . . .
H9C H 0.440411 0.470714 0.159989 0.180 Uiso 1 1 calc GR . . . .
C10 C 0.7119(10) 0.3765(5) 0.1647(9) 0.153(4) Uani 1 1 d . . . . .
H10A H 0.663611 0.372696 0.065092 0.230 Uiso 1 1 calc GR . . . .
H10B H 0.788899 0.321242 0.180886 0.230 Uiso 1 1 calc GR . . . .
H10C H 0.766491 0.441672 0.179130 0.230 Uiso 1 1 calc GR . . . .
C1 C 0.1059(4) 0.2080(3) 0.5768(4) 0.0281(9) Uani 0.5 1 d . . . A -1
C2 C 0.0317(4) 0.2886(2) 0.6422(4) 0.0272(9) Uani 0.5 1 d G . . A -1
C3 C -0.0851(5) 0.2701(4) 0.7390(4) 0.039(2) Uani 0.5 1 d G . . A -1
C4 C -0.1276(7) 0.1711(5) 0.7703(6) 0.073(5) Uani 0.5 1 d G . . A -1
H4 H -0.207454 0.158517 0.836488 0.088 Uiso 0.5 1 calc R . . A -1
C5 C -0.0535(8) 0.0905(3) 0.7049(8) 0.055(3) Uani 0.5 1 d G . . A -1
H5 H -0.082558 0.022873 0.726337 0.066 Uiso 0.5 1 calc R . . A -1
C6 C 0.0633(7) 0.1090(2) 0.6081(6) 0.031(3) Uani 0.5 1 d G . . A -1
H6 H 0.114017 0.053903 0.563417 0.037 Uiso 0.5 1 calc R . . A -1
S1 S -0.0582(3) 0.44682(19) 0.7255(3) 0.0538(5) Uani 0.5 1 d . . . A -1
N1 N 0.0582(9) 0.3855(6) 0.6268(11) 0.036(2) Uani 0.5 1 d . . . A -1
N2 N -0.1496(9) 0.3484(7) 0.7974(8) 0.0426(15) Uani 0.5 1 d . . . A -1
C12 C 0.4476(8) 0.2856(5) -0.0655(6) 0.0472(16) Uani 0.5 1 d . . . A -1
H12A H 0.486033 0.354661 -0.045711 0.071 Uiso 0.5 1 calc GR . . A -1
H12B H 0.382454 0.284556 -0.157725 0.071 Uiso 0.5 1 calc GR . . A -1
H12C H 0.538832 0.239966 -0.072094 0.071 Uiso 0.5 1 calc GR . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.3173(8) . ?
Au1 C1 2.086(3) . ?
P1 C11 1.902(3) . ?
P1 C7 1.892(3) 4_565 ?
P1 C7 1.892(3) . ?
C11 C13 1.506(5) . ?
C11 C13 1.506(5) 4_565 ?
C11 C12 1.560(7) . ?
C7 C8 1.514(5) . ?
C7 C9 1.505(5) . ?
C7 C10 1.492(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 N1 1.308(7) . ?
C3 C4 1.3900 . ?
C3 N2 1.299(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
S1 N1 1.599(8) . ?
S1 N2 1.668(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 178.92(11) . . ?
C11 P1 Au1 108.65(12) . . ?
C7 P1 Au1 103.08(9) 4_565 . ?
C7 P1 Au1 114.92(9) . . ?
C7 P1 C11 110.19(11) 4_565 . ?
C7 P1 C11 110.19(11) . . ?
C7 P1 C7 109.57(18) . 4_565 ?
C13 C11 P1 109.3(2) . . ?
C13 C11 P1 109.3(2) 4_565 . ?
C13 C11 C13 105.7(5) 4_565 . ?
C13 C11 C12 93.5(4) 4_565 . ?
C13 C11 C12 122.7(4) . . ?
C12 C11 P1 114.1(3) . . ?
C8 C7 P1 109.3(2) . . ?
C9 C7 P1 109.4(3) . . ?
C9 C7 C8 104.0(4) . . ?
C10 C7 P1 115.1(3) . . ?
C10 C7 C8 108.9(5) . . ?
C10 C7 C9 109.7(5) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C1 Au1 122.4(2) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 Au1 117.5(2) . . ?
C1 C2 C3 120.0 . . ?
N1 C2 C1 128.1(4) . . ?
N1 C2 C3 111.9(4) . . ?
C2 C3 C4 120.0 . . ?
N2 C3 C2 117.3(4) . . ?
N2 C3 C4 122.7(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
N1 S1 N2 98.4(4) . . ?
C2 N1 S1 108.6(6) . . ?
C3 N2 S1 103.8(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C7 C8 52.4(3) . . . . ?
Au1 P1 C7 C9 -60.9(4) . . . . ?
Au1 P1 C7 C10 175.2(5) . . . . ?
Au1 C1 C2 C3 176.5(3) . . . . ?
Au1 C1 C2 N1 -4.5(5) . . . . ?
Au1 C1 C6 C5 -176.6(3) . . . . ?
C11 P1 C7 C8 175.5(3) . . . . ?
C11 P1 C7 C9 62.2(4) . . . . ?
C11 P1 C7 C10 -61.7(5) . . . . ?
C7 P1 C7 C8 -63.1(4) 4_565 . . . ?
C7 P1 C7 C9 -176.4(3) 4_565 . . . ?
C7 P1 C7 C10 59.7(6) 4_565 . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 N2 179.6(7) . . . . ?
C1 C2 N1 S1 -180.0(3) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 N2 S1 0.2(8) . . . . ?
C3 C2 N1 S1 -0.8(7) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C3 N2 S1 179.8(3) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C2 N1 179.1(5) . . . . ?
N1 C2 C3 C4 -179.2(4) . . . . ?
N1 C2 C3 N2 0.4(8) . . . . ?
N1 S1 N2 C3 -0.6(7) . . . . ?
N2 C3 C4 C5 -179.6(7) . . . . ?
N2 S1 N1 C2 0.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2125288'
loop_
_audit_author_name
_audit_author_address
'Jordann Wells'
;University of Uppsala
Sweden
;
_audit_update_record             
;
2021-11-30 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 Au N2 P S'
_chemical_formula_sum            'C24 H18 Au N2 P S'
_chemical_formula_weight         594.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4960(4)
_cell_length_b                   11.3452(6)
_cell_length_c                   21.6600(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.8200(10)
_cell_angle_gamma                90
_cell_volume                     2068.37(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9519
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.20
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.529
_shelx_estimated_absorpt_T_min   0.262
_exptl_absorpt_coefficient_mu    7.304
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1364 before and 0.0364 after correction. The Ratio of minimum to maximum transmission is 0.6315. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            59053
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.230
_diffrn_reflns_theta_min         2.030
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5203
_reflns_number_total             5612
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5612
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0137
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0152P)²+1.0889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0317
_refine_ls_wR_factor_ref         0.0323
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C14(H14), C5(H5), C24(H24), C18(H18), C20(H20), C4(H4),
 C22(H22), C10(H10), C12(H12), C15(H15), C21(H21), C16(H16), C17(H17), C23(H23),
  C9(H9), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au01 Au 0.59385(2) 0.26943(2) 0.53282(2) 0.02065(2) Uani 1 1 d . . . . .
P002 P 0.68816(5) 0.40867(4) 0.60465(2) 0.01849(8) Uani 1 1 d . . . . .
S003 S 0.86174(6) -0.03971(5) 0.42671(3) 0.03584(11) Uani 1 1 d . . . . .
C1 C 0.5191(2) 0.14754(15) 0.46560(8) 0.0207(3) Uani 1 1 d . . . . .
N2 N 0.78849(18) 0.06597(14) 0.46401(7) 0.0266(3) Uani 1 1 d . . . . .
C7 C 0.82255(19) 0.35290(15) 0.67126(8) 0.0201(3) Uani 1 1 d . . . . .
C6 C 0.3646(2) 0.13179(16) 0.43850(8) 0.0251(4) Uani 1 1 d . . . . .
H6 H 0.285219 0.181722 0.451248 0.030 Uiso 1 1 calc R U . . .
C19 C 0.54077(18) 0.48980(15) 0.64139(7) 0.0196(3) Uani 1 1 d . . . . .
C8 C 0.9282(2) 0.26308(16) 0.66113(9) 0.0274(4) Uani 1 1 d . . . . .
H8 H 0.923157 0.228328 0.621005 0.033 Uiso 1 1 calc R U . . .
N1 N 0.7047(2) -0.08651(15) 0.38244(8) 0.0354(4) Uani 1 1 d . . . . .
C2 C 0.6309(2) 0.06882(15) 0.44355(8) 0.0205(3) Uani 1 1 d . . . . .
C14 C 0.7608(2) 0.54865(15) 0.50787(8) 0.0223(3) Uani 1 1 d . . . . .
H14 H 0.672001 0.511069 0.484546 0.027 Uiso 1 1 calc R U . . .
C13 C 0.80466(19) 0.51974(14) 0.57044(7) 0.0186(3) Uani 1 1 d . . . . .
C3 C 0.5836(2) -0.01901(16) 0.39648(8) 0.0251(4) Uani 1 1 d . . . . .
C5 C 0.3169(2) 0.04452(17) 0.39225(9) 0.0308(4) Uani 1 1 d . . . . .
H5 H 0.207624 0.038614 0.375847 0.037 Uiso 1 1 calc R U . . .
C24 C 0.4267(2) 0.42559(17) 0.66794(9) 0.0273(4) Uani 1 1 d . . . . .
H24 H 0.421842 0.342265 0.663779 0.033 Uiso 1 1 calc R U . . .
C18 C 0.93611(19) 0.57466(16) 0.60406(8) 0.0223(3) Uani 1 1 d . . . . .
H18 H 0.967152 0.555093 0.646623 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5439(2) 0.61174(16) 0.64619(8) 0.0244(3) Uani 1 1 d . . . . .
H20 H 0.619681 0.655775 0.627332 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4220(3) -0.03055(18) 0.37076(9) 0.0327(4) Uani 1 1 d . . . . .
H4 H 0.388438 -0.088090 0.339894 0.039 Uiso 1 1 calc R U . . .
C22 C 0.3256(2) 0.60564(19) 0.70606(9) 0.0321(4) Uani 1 1 d . . . . .
H22 H 0.253233 0.645042 0.728798 0.038 Uiso 1 1 calc R U . . .
C10 C 1.0469(2) 0.27355(17) 0.76815(9) 0.0285(4) Uani 1 1 d . . . . .
H10 H 1.124573 0.247511 0.801039 0.034 Uiso 1 1 calc R U . . .
C12 C 0.8287(2) 0.40051(16) 0.73082(8) 0.0241(3) Uani 1 1 d . . . . .
H12 H 0.756034 0.460666 0.738501 0.029 Uiso 1 1 calc R U . . .
C15 C 0.8468(2) 0.63240(16) 0.47955(8) 0.0254(4) Uani 1 1 d . . . . .
H15 H 0.816217 0.652532 0.437041 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4359(2) 0.66978(18) 0.67866(9) 0.0306(4) Uani 1 1 d . . . . .
H21 H 0.438118 0.753277 0.681934 0.037 Uiso 1 1 calc R U . . .
C16 C 0.9773(2) 0.68644(16) 0.51341(8) 0.0238(3) Uani 1 1 d . . . . .
H16 H 1.036303 0.743264 0.493946 0.029 Uiso 1 1 calc R U . . .
C17 C 1.0218(2) 0.65800(16) 0.57539(8) 0.0250(4) Uani 1 1 d . . . . .
H17 H 1.111110 0.695473 0.598426 0.030 Uiso 1 1 calc R U . . .
C23 C 0.3204(2) 0.4844(2) 0.70044(9) 0.0333(4) Uani 1 1 d . . . . .
H23 H 0.243497 0.440872 0.718949 0.040 Uiso 1 1 calc R U . . .
C9 C 1.0408(2) 0.22414(17) 0.70941(10) 0.0319(4) Uani 1 1 d . . . . .
H9 H 1.113416 0.163711 0.702123 0.038 Uiso 1 1 calc R U . . .
C11 C 0.9405(2) 0.36047(17) 0.77903(8) 0.0277(4) Uani 1 1 d . . . . .
H11 H 0.943762 0.393023 0.819587 0.033 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au01 P002 2.2846(4) . ?
Au01 C1 2.0454(17) . ?
P002 C7 1.8268(17) . ?
P002 C19 1.8220(17) . ?
P002 C13 1.8211(17) . ?
S003 N2 1.6169(16) . ?
S003 N1 1.6229(19) . ?
C1 C6 1.375(2) . ?
C1 C2 1.433(2) . ?
N2 C2 1.352(2) . ?
C7 C8 1.395(2) . ?
C7 C12 1.393(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.427(3) . ?
C19 C24 1.397(2) . ?
C19 C20 1.387(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(3) . ?
N1 C3 1.350(2) . ?
C2 C3 1.443(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.395(2) . ?
C14 C15 1.391(2) . ?
C13 C18 1.394(2) . ?
C3 C4 1.416(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.361(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.390(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(2) . ?
C4 H4 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.383(3) . ?
C22 C23 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.385(3) . ?
C10 C11 1.379(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.389(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C21 H21 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.383(2) . ?
C17 H17 0.9500 . ?
C23 H23 0.9500 . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au01 P002 176.79(5) . . ?
C7 P002 Au01 114.96(6) . . ?
C19 P002 Au01 116.65(5) . . ?
C19 P002 C7 102.88(7) . . ?
C13 P002 Au01 111.16(5) . . ?
C13 P002 C7 104.19(8) . . ?
C13 P002 C19 105.79(8) . . ?
N2 S003 N1 101.33(8) . . ?
C6 C1 Au01 125.30(13) . . ?
C6 C1 C2 114.50(15) . . ?
C2 C1 Au01 120.20(12) . . ?
C2 N2 S003 106.57(12) . . ?
C8 C7 P002 118.38(13) . . ?
C12 C7 P002 122.53(13) . . ?
C12 C7 C8 119.02(16) . . ?
C1 C6 H6 118.2 . . ?
C1 C6 C5 123.59(17) . . ?
C5 C6 H6 118.2 . . ?
C24 C19 P002 118.22(13) . . ?
C20 C19 P002 121.95(13) . . ?
C20 C19 C24 119.76(16) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.37(18) . . ?
C9 C8 H8 119.8 . . ?
C3 N1 S003 105.77(13) . . ?
C1 C2 C3 122.16(15) . . ?
N2 C2 C1 125.29(16) . . ?
N2 C2 C3 112.55(15) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.13(16) . . ?
C14 C13 P002 118.03(12) . . ?
C18 C13 P002 122.53(13) . . ?
C18 C13 C14 119.44(15) . . ?
N1 C3 C2 113.77(17) . . ?
N1 C3 C4 125.93(17) . . ?
C4 C3 C2 120.27(16) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 C6 122.49(17) . . ?
C4 C5 H5 118.8 . . ?
C19 C24 H24 120.2 . . ?
C23 C24 C19 119.57(18) . . ?
C23 C24 H24 120.2 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.10(16) . . ?
C17 C18 H18 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.08(17) . . ?
C21 C20 H20 120.0 . . ?
C3 C4 H4 121.5 . . ?
C5 C4 C3 116.99(17) . . ?
C5 C4 H4 121.5 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.11(17) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.18(18) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.33(16) . . ?
C11 C12 H12 119.8 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.94(16) . . ?
C16 C15 H15 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.93(18) . . ?
C22 C21 H21 120.0 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.27(16) . . ?
C17 C16 H16 119.9 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.12(16) . . ?
C16 C17 H17 119.9 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.52(18) . . ?
C22 C23 H23 119.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.91(18) . . ?
C10 C9 H9 120.0 . . ?
C10 C11 C12 120.16(17) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au01 P002 C7 C8 36.74(16) . . . . ?
Au01 P002 C7 C12 -146.51(13) . . . . ?
Au01 P002 C19 C24 51.43(15) . . . . ?
Au01 P002 C19 C20 -131.70(13) . . . . ?
Au01 P002 C13 C14 32.88(14) . . . . ?
Au01 P002 C13 C18 -146.06(12) . . . . ?
Au01 C1 C6 C5 -179.13(14) . . . . ?
Au01 C1 C2 N2 0.6(2) . . . . ?
Au01 C1 C2 C3 179.63(12) . . . . ?
P002 C7 C8 C9 175.06(15) . . . . ?
P002 C7 C12 C11 -175.52(14) . . . . ?
P002 C19 C24 C23 175.08(14) . . . . ?
P002 C19 C20 C21 -175.31(14) . . . . ?
P002 C13 C18 C17 179.31(13) . . . . ?
S003 N2 C2 C1 178.28(14) . . . . ?
S003 N2 C2 C3 -0.80(17) . . . . ?
S003 N1 C3 C2 0.39(19) . . . . ?
S003 N1 C3 C4 -177.77(16) . . . . ?
C1 C6 C5 C4 -0.4(3) . . . . ?
C1 C2 C3 N1 -178.83(16) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
N2 S003 N1 C3 -0.78(15) . . . . ?
N2 C2 C3 N1 0.3(2) . . . . ?
N2 C2 C3 C4 178.55(16) . . . . ?
C7 P002 C19 C24 -75.37(15) . . . . ?
C7 P002 C19 C20 101.49(15) . . . . ?
C7 P002 C13 C14 157.25(13) . . . . ?
C7 P002 C13 C18 -21.68(15) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C7 C12 C11 C10 0.3(3) . . . . ?
C6 C1 C2 N2 -178.70(16) . . . . ?
C6 C1 C2 C3 0.3(2) . . . . ?
C6 C5 C4 C3 0.1(3) . . . . ?
C19 P002 C7 C8 164.62(14) . . . . ?
C19 P002 C7 C12 -18.63(16) . . . . ?
C19 P002 C13 C14 -94.67(14) . . . . ?
C19 P002 C13 C18 86.40(15) . . . . ?
C19 C24 C23 C22 0.7(3) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C8 C7 C12 C11 1.2(3) . . . . ?
N1 S003 N2 C2 0.94(14) . . . . ?
N1 C3 C4 C5 178.37(18) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C14 C13 C18 C17 0.4(2) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C13 P002 C7 C8 -85.16(15) . . . . ?
C13 P002 C7 C12 91.60(15) . . . . ?
C13 P002 C19 C24 175.60(13) . . . . ?
C13 P002 C19 C20 -7.53(16) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C13 C18 C17 C16 -0.2(3) . . . . ?
C24 C19 C20 C21 1.5(3) . . . . ?
C20 C19 C24 C23 -1.9(3) . . . . ?
C12 C7 C8 C9 -1.8(3) . . . . ?
C15 C14 C13 P002 -179.56(13) . . . . ?
C15 C14 C13 C18 -0.6(2) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C23 C22 C21 C20 -1.1(3) . . . . ?
C9 C10 C11 C12 -1.3(3) . . . . ?
C11 C10 C9 C8 0.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2125290'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;Uppsala University
Sweden
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_audit_creation_date             2022-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H27 Au N4 S'
_chemical_formula_sum            'C27 H27 Au N4 S'
_chemical_formula_weight         636.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3239(4)
_cell_length_b                   15.6203(6)
_cell_length_c                   16.6809(7)
_cell_angle_alpha                105.2530(10)
_cell_angle_beta                 100.3180(10)
_cell_angle_gamma                102.0320(10)
_cell_volume                     2458.97(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.227
_cell_measurement_theta_min      2.497
_shelx_estimated_absorpt_T_max   0.529
_shelx_estimated_absorpt_T_min   0.348
_exptl_absorpt_coefficient_mu    6.090
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1587 before and 0.0466 after correction.
The Ratio of minimum to maximum transmission is 0.8172.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            133098
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.432
_diffrn_reflns_theta_min         2.082
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11662
_reflns_number_total             13393
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.160
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         13393
_refine_ls_number_restraints     686
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+4.8682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0556
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Au1A-C1A \\sim Au1A-C1B
 with sigma of 0.02
 S1A-N1A \\sim S1B-N1B
 with sigma of 0.02
 S1A-N2A \\sim S1B-N2B
 with sigma of 0.02
 N1A-C2A \\sim N1B-C2B
 with sigma of 0.02
 N2A-C3A \\sim N2B-C3B
 with sigma of 0.02
 C3A-C2A \\sim C3B-C2B
 with sigma of 0.02
 C3A-C4A \\sim C3B-C4B
 with sigma of 0.02
 C2A-C1A \\sim C2B-C1B
 with sigma of 0.02
 C1A-C6A \\sim C1B-C6B
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.02
 C5A-C4A \\sim C5B-C4B
 with sigma of 0.02
 Au1A-C2A \\sim Au1A-C2B
 with sigma of 0.04
 Au1A-C6A \\sim Au1A-C6B
 with sigma of 0.04
 S1A-C3A \\sim S1B-C3B
 with sigma of 0.04
 S1A-C2A \\sim S1B-C2B
 with sigma of 0.04
 N1A-N2A \\sim N1B-N2B
 with sigma of 0.04
 N1A-C3A \\sim N1B-C3B
 with sigma of 0.04
 N1A-C1A \\sim N1B-C1B
 with sigma of 0.04
 N2A-C2A \\sim N2B-C2B
 with sigma of 0.04
 N2A-C4A \\sim N2B-C4B
 with sigma of 0.04
 C3A-C1A \\sim C3B-C1B
 with sigma of 0.04
 C3A-C5A \\sim C3B-C5B
 with sigma of 0.04
 C2A-C6A \\sim C2B-C6B
 with sigma of 0.04
 C2A-C4A \\sim C2B-C4B
 with sigma of 0.04
 C1A-C5A \\sim C1B-C5B
 with sigma of 0.04
 C6A-C4A \\sim C6B-C4B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C6B) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(S1B) \\sim Ueq, Uanis(N1B) \\sim Ueq, Uanis(N2B) \\sim Ueq, Uanis(C4B)
\\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C1B) \\sim Ueq,
Uanis(C6B) \\sim Ueq, Uanis(C5B) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S1B)=Sof(N1B)=Sof(N2B)=Sof(C4B)=Sof(H4B)=Sof(C3B)=Sof(C2B)=Sof(C1B)=
 Sof(C6B)=Sof(H6B)=Sof(C5B)=Sof(H5B)=1-FVAR(1)
 Sof(S1A)=Sof(N1A)=Sof(N2A)=Sof(C3A)=Sof(C2A)=Sof(C1A)=Sof(C6A)=Sof(H6A)=
 Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C21A(H21A), C8(H8), C9A(H9A), C21(H21), C14(H14), C23A(H23A), C8A(H8A),
 C12(H12), C9(H9), C5(H5), C4(H4), C14A(H14A), C6(H6), C23(H23), C12A(H12A),
 C6A(H6A), C5A(H5A), C4A(H4A), C4B(H4B), C6B(H6B), C5B(H5B)
6.b Fitted hexagon refined as free rotating group:
 C3A(C2A,C1A,C6A,C5A,C4A), C4B(C3B,C2B,C1B,C6B,C5B)
6.c Idealised Me refined as rotating group:
 C17A(H17A,H17B,H17C), C16(H16D,H16E,H16F), C16A(H16A,H16B,H16C), C25(H25D,
 H25E,H25F), C27(H27D,H27E,H27F), C26A(H26A,H26B,H26C), C18(H18D,H18E,H18F),
 C26(H26D,H26E,H26F), C25A(H25A,H25B,H25C), C18A(H18A,H18B,H18C), C27A(H27A,
 H27B,H27C), C17(H17D,H17E,H17F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.61609(2) 0.79302(2) 0.53903(2) 0.02112(3) Uani 1 1 d . . . . .
Au1A Au 0.30318(2) 0.67247(2) 0.92973(2) 0.02544(3) Uani 1 1 d D . . . .
S1 S 0.65687(11) 0.75040(7) 0.83061(6) 0.0472(2) Uani 1 1 d . . . . .
S1A S 0.53293(12) 0.52646(8) 1.13028(7) 0.0349(3) Uani 0.783(3) 1 d D . P A 1
N3A N 0.1165(2) 0.73464(17) 0.81188(16) 0.0236(5) Uani 1 1 d . . . . .
N4 N 0.4285(2) 0.65631(16) 0.36678(15) 0.0212(5) Uani 1 1 d . . . . .
C21A C -0.1377(3) 0.4235(2) 0.90692(19) 0.0270(6) Uani 1 1 d . . . . .
H21A H -0.184789 0.416431 0.949734 0.032 Uiso 1 1 calc R U . . .
N3 N 0.5474(2) 0.77829(16) 0.35310(15) 0.0222(5) Uani 1 1 d . . . . .
N1 N 0.6342(3) 0.75189(19) 0.73266(18) 0.0340(6) Uani 1 1 d . . . . .
C2 C 0.7162(3) 0.8328(2) 0.7337(2) 0.0308(7) Uani 1 1 d . . . . .
C8 C 0.4683(3) 0.7259(2) 0.27199(19) 0.0287(6) Uani 1 1 d . . . . .
H8 H 0.467339 0.741138 0.220413 0.034 Uiso 1 1 calc R U . . .
C7 C 0.5237(3) 0.73666(18) 0.41274(18) 0.0210(5) Uani 1 1 d . . . . .
N4A N 0.0055(2) 0.60520(17) 0.81781(16) 0.0245(5) Uani 1 1 d . . . . .
C9A C -0.0838(3) 0.6339(2) 0.7644(2) 0.0288(6) Uani 1 1 d . . . . .
H9A H -0.176463 0.602193 0.735923 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3409(3) 0.43951(19) 0.42110(18) 0.0228(5) Uani 1 1 d . . . . .
H21 H 0.368914 0.384511 0.415812 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3660(3) 0.58744(18) 0.40107(18) 0.0207(5) Uani 1 1 d . . . . .
C1 C 0.7255(3) 0.86196(19) 0.6669(2) 0.0257(6) Uani 1 1 d . . . . .
C17A C 0.5449(4) 1.0495(3) 0.8464(3) 0.0523(10) Uani 1 1 d . . . . .
H17A H 0.621520 1.030248 0.827024 0.078 Uiso 1 1 calc R U . . .
H17B H 0.576835 1.089279 0.906170 0.078 Uiso 1 1 calc R U . . .
H17C H 0.507707 1.083469 0.810336 0.078 Uiso 1 1 calc R U . . .
C16 C 0.8303(3) 0.7871(2) 0.3630(2) 0.0326(7) Uani 1 1 d . . . . .
H16D H 0.926592 0.803015 0.361397 0.049 Uiso 1 1 calc R U . . .
H16E H 0.776228 0.740454 0.308972 0.049 Uiso 1 1 calc R U . . .
H16F H 0.821529 0.762634 0.410778 0.049 Uiso 1 1 calc R U . . .
C19A C -0.0293(3) 0.51854(19) 0.83383(18) 0.0233(6) Uani 1 1 d . . . . .
C16A C 0.1633(4) 0.8967(3) 0.9551(2) 0.0397(8) Uani 1 1 d . . . . .
H16A H 0.066486 0.879549 0.925067 0.060 Uiso 1 1 calc R U . . .
H16B H 0.188564 0.959379 0.995204 0.060 Uiso 1 1 calc R U . . .
H16C H 0.179048 0.853684 0.986833 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6847(3) 1.0295(2) 0.4002(2) 0.0311(7) Uani 1 1 d . . . . .
H14 H 0.653288 1.083436 0.409238 0.037 Uiso 1 1 calc R U . . .
C15A C 0.3058(3) 0.8069(2) 0.7627(2) 0.0296(6) Uani 1 1 d . . . . .
C25 C 0.5217(3) 0.4916(2) 0.3478(2) 0.0292(6) Uani 1 1 d . . . . .
H25D H 0.562380 0.446857 0.367031 0.044 Uiso 1 1 calc R U . . .
H25E H 0.591839 0.550051 0.362684 0.044 Uiso 1 1 calc R U . . .
H25F H 0.484170 0.467941 0.285549 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4090(3) 0.50701(19) 0.39122(18) 0.0214(5) Uani 1 1 d . . . . .
C27 C 0.2167(4) 0.6901(2) 0.4498(2) 0.0337(7) Uani 1 1 d . . . . .
H27D H 0.287129 0.741139 0.493602 0.051 Uiso 1 1 calc R U . . .
H27E H 0.130226 0.683120 0.467015 0.051 Uiso 1 1 calc R U . . .
H27F H 0.204640 0.702945 0.394899 0.051 Uiso 1 1 calc R U . . .
C23A C -0.0351(3) 0.3594(2) 0.7962(2) 0.0280(6) Uani 1 1 d . . . . .
H23A H -0.013844 0.307739 0.761888 0.034 Uiso 1 1 calc R U . . .
C8A C -0.0143(3) 0.7149(2) 0.7606(2) 0.0288(6) Uani 1 1 d . . . . .
H8A H -0.048051 0.751466 0.728955 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5921(3) 0.9450(2) 0.3855(2) 0.0269(6) Uani 1 1 d . . . . .
C26A C -0.1514(4) 0.2539(2) 0.8682(2) 0.0368(8) Uani 1 1 d . . . . .
H26A H -0.070949 0.236097 0.891996 0.055 Uiso 1 1 calc R U . . .
H26B H -0.200526 0.208569 0.812392 0.055 Uiso 1 1 calc R U . . .
H26C H -0.211773 0.256256 0.907405 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8672(3) 0.9581(2) 0.3905(2) 0.0305(7) Uani 1 1 d . . . . .
H12 H 0.961273 0.963041 0.393002 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2332(3) 0.4509(2) 0.45836(19) 0.0244(6) Uani 1 1 d . . . . .
C18 C 0.4445(3) 0.9381(2) 0.3849(3) 0.0379(8) Uani 1 1 d . . . . .
H18D H 0.430072 0.999784 0.397917 0.057 Uiso 1 1 calc R U . . .
H18E H 0.420464 0.910093 0.428228 0.057 Uiso 1 1 calc R U . . .
H18F H 0.386777 0.899763 0.328144 0.057 Uiso 1 1 calc R U . . .
C10 C 0.6428(3) 0.86738(19) 0.37235(18) 0.0219(5) Uani 1 1 d . . . . .
C9 C 0.3928(3) 0.6491(2) 0.28066(19) 0.0271(6) Uani 1 1 d . . . . .
H9 H 0.327653 0.599457 0.236325 0.033 Uiso 1 1 calc R U . . .
C5 C 0.8984(4) 1.0031(3) 0.7662(2) 0.0388(8) Uani 1 1 d . . . . .
H5 H 0.959824 1.060826 0.773994 0.047 Uiso 1 1 calc R U . . .
N1A N 0.4434(4) 0.5654(2) 1.0658(2) 0.0274(7) Uani 0.783(3) 1 d D . P A 1
C26 C 0.1561(3) 0.3748(2) 0.4858(2) 0.0335(7) Uani 1 1 d . . . . .
H26D H 0.065775 0.346049 0.445810 0.050 Uiso 1 1 calc R U . . .
H26E H 0.145270 0.400516 0.543687 0.050 Uiso 1 1 calc R U . . .
H26F H 0.207086 0.328435 0.485594 0.050 Uiso 1 1 calc R U . . .
C13 C 0.8220(3) 1.0374(2) 0.4022(2) 0.0320(7) Uani 1 1 d . . . . .
C25A C -0.1413(4) 0.5903(2) 0.9476(2) 0.0332(7) Uani 1 1 d . . . . .
H25A H -0.222548 0.598759 0.913409 0.050 Uiso 1 1 calc R U . . .
H25B H -0.065816 0.646271 0.963937 0.050 Uiso 1 1 calc R U . . .
H25C H -0.161534 0.578096 0.999356 0.050 Uiso 1 1 calc R U . . .
C13A C 0.4350(3) 0.9657(2) 0.8396(2) 0.0360(7) Uani 1 1 d . . . . .
C11 C 0.7791(3) 0.8720(2) 0.37526(19) 0.0253(6) Uani 1 1 d . . . . .
C22A C -0.1065(3) 0.3475(2) 0.8573(2) 0.0274(6) Uani 1 1 d . . . . .
C24A C 0.0062(3) 0.4442(2) 0.78346(19) 0.0254(6) Uani 1 1 d . . . . .
C11A C 0.2492(3) 0.8929(2) 0.8908(2) 0.0293(6) Uani 1 1 d . . . . .
N2 N 0.7707(4) 0.8475(2) 0.8823(2) 0.0474(8) Uani 1 1 d . . . . .
C20A C -0.1014(3) 0.5100(2) 0.89538(18) 0.0249(6) Uani 1 1 d . . . . .
C4 C 0.8899(4) 0.9729(3) 0.8348(2) 0.0410(8) Uani 1 1 d . . . . .
H4 H 0.945174 1.008130 0.890513 0.049 Uiso 1 1 calc R U . . .
C14A C 0.4094(3) 0.8845(2) 0.7727(2) 0.0341(7) Uani 1 1 d . . . . .
H14A H 0.464434 0.882050 0.732636 0.041 Uiso 1 1 calc R U . . .
C3 C 0.7959(4) 0.8872(3) 0.8203(2) 0.0362(7) Uani 1 1 d . . . . .
C6 C 0.8157(3) 0.9489(2) 0.6819(2) 0.0323(7) Uani 1 1 d . . . . .
H6 H 0.822008 0.972186 0.635135 0.039 Uiso 1 1 calc R U . . .
C7A C 0.1301(3) 0.6676(2) 0.84783(19) 0.0233(6) Uani 1 1 d . . . . .
C23 C 0.1957(3) 0.5327(2) 0.4682(2) 0.0268(6) Uani 1 1 d . . . . .
H23 H 0.123521 0.541235 0.495010 0.032 Uiso 1 1 calc R U . . .
C10A C 0.2264(3) 0.8137(2) 0.82239(19) 0.0247(6) Uani 1 1 d . . . . .
C24 C 0.2602(3) 0.60226(19) 0.44021(19) 0.0239(6) Uani 1 1 d . . . . .
C18A C 0.2823(4) 0.7189(3) 0.6917(2) 0.0405(8) Uani 1 1 d . . . . .
H18A H 0.344282 0.728603 0.654790 0.061 Uiso 1 1 calc R U . . .
H18B H 0.187438 0.700055 0.657661 0.061 Uiso 1 1 calc R U . . .
H18C H 0.299798 0.670673 0.716177 0.061 Uiso 1 1 calc R U . . .
N2A N 0.6769(4) 0.6051(3) 1.1615(3) 0.0379(9) Uani 0.783(3) 1 d D . P A 1
C12A C 0.3550(4) 0.9677(2) 0.8978(2) 0.0360(7) Uani 1 1 d . . . . .
H12A H 0.373244 1.022441 0.944496 0.043 Uiso 1 1 calc R U . . .
C27A C 0.0861(4) 0.4564(2) 0.7182(2) 0.0331(7) Uani 1 1 d . . . . .
H27A H 0.040195 0.484938 0.679959 0.050 Uiso 1 1 calc R U . . .
H27B H 0.091679 0.396137 0.684546 0.050 Uiso 1 1 calc R U . . .
H27C H 0.178510 0.496023 0.747672 0.050 Uiso 1 1 calc R U . . .
C3A C 0.6562(3) 0.6654(2) 1.1191(2) 0.0313(10) Uani 0.783(3) 1 d DG . P A 1
C2A C 0.5266(2) 0.64350(15) 1.06520(17) 0.0255(8) Uani 0.783(3) 1 d DG . P A 1
C1A C 0.4955(2) 0.70028(18) 1.01718(17) 0.0201(7) Uani 0.783(3) 1 d DG . P A 1
C6A C 0.5939(3) 0.77896(19) 1.0231(2) 0.0326(11) Uani 0.783(3) 1 d DG . P A 1
H6A H 0.572585 0.817767 0.990288 0.039 Uiso 0.783(3) 1 calc R U P A 1
C5A C 0.7234(3) 0.8009(2) 1.0771(3) 0.0436(12) Uani 0.783(3) 1 d DG . P A 1
H5A H 0.790699 0.854641 1.081111 0.052 Uiso 0.783(3) 1 calc R U P A 1
C4A C 0.7546(2) 0.7441(2) 1.1251(2) 0.0449(15) Uani 0.783(3) 1 d DG . P A 1
H4A H 0.843137 0.759055 1.161949 0.054 Uiso 0.783(3) 1 calc R U P A 1
C17 C 0.9188(4) 1.1288(2) 0.4140(3) 0.0491(10) Uani 1 1 d . . . . .
H17D H 0.906624 1.142544 0.359524 0.074 Uiso 1 1 calc R U . . .
H17E H 1.013088 1.126362 0.432742 0.074 Uiso 1 1 calc R U . . .
H17F H 0.899613 1.177173 0.457473 0.074 Uiso 1 1 calc R U . . .
S1B S 0.7749(7) 0.8439(5) 1.0922(6) 0.092(3) Uani 0.217(3) 1 d D U P A 2
N1B N 0.618(2) 0.7887(14) 1.0357(18) 0.086(9) Uani 0.217(3) 1 d D U P A 2
N2B N 0.8016(15) 0.7670(10) 1.1378(13) 0.039(4) Uani 0.217(3) 1 d D U P A 2
C4B C 0.6650(13) 0.6179(9) 1.1267(10) 0.060(6) Uani 0.217(3) 1 d DG U P A 2
H4B H 0.735945 0.608042 1.165149 0.072 Uiso 0.217(3) 1 calc R U P A 2
C3B C 0.6847(9) 0.7000(8) 1.1069(8) 0.035(4) Uani 0.217(3) 1 d DG U P A 2
C2B C 0.5809(11) 0.7145(7) 1.0507(7) 0.032(3) Uani 0.217(3) 1 d DG U P A 2
C1B C 0.4575(10) 0.6469(9) 1.0142(8) 0.047(4) Uani 0.217(3) 1 d DG U P A 2
C6B C 0.4378(12) 0.5648(9) 1.0340(11) 0.099(11) Uani 0.217(3) 1 d DG U P A 2
H6B H 0.353490 0.518604 1.009016 0.119 Uiso 0.217(3) 1 calc R U P A 2
C5B C 0.5416(16) 0.5503(8) 1.0902(12) 0.088(8) Uani 0.217(3) 1 d DG U P A 2
H5B H 0.528188 0.494220 1.103714 0.106 Uiso 0.217(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C7 2.019(3) . ?
Au1 C1 2.099(3) . ?
Au1A C7A 2.020(3) . ?
Au1A C1A 2.128(2) . ?
Au1A C1B 2.107(8) . ?
S1 N1 1.616(3) . ?
S1 N2 1.622(4) . ?
S1A N1A 1.613(4) . ?
S1A N2A 1.617(4) . ?
N3A C8A 1.387(4) . ?
N3A C7A 1.355(4) . ?
N3A C10A 1.440(4) . ?
N4 C7 1.356(4) . ?
N4 C19 1.438(3) . ?
N4 C9 1.386(4) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.392(4) . ?
C21A C20A 1.398(4) . ?
N3 C8 1.382(4) . ?
N3 C7 1.354(4) . ?
N3 C10 1.445(4) . ?
N1 C2 1.360(4) . ?
C2 C1 1.321(5) . ?
C2 C3 1.457(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.346(4) . ?
N4A C9A 1.391(4) . ?
N4A C19A 1.433(4) . ?
N4A C7A 1.359(4) . ?
C9A H9A 0.9500 . ?
C9A C8A 1.340(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.395(4) . ?
C21 C22 1.388(4) . ?
C19 C20 1.397(4) . ?
C19 C24 1.398(4) . ?
C1 C6 1.408(4) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17A C13A 1.507(5) . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C16 C11 1.506(4) . ?
C19A C24A 1.401(4) . ?
C19A C20A 1.389(4) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16A C11A 1.506(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(4) . ?
C14 C13 1.390(5) . ?
C15A C14A 1.389(5) . ?
C15A C10A 1.396(4) . ?
C15A C18A 1.501(5) . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C25 C20 1.504(4) . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C27 C24 1.508(4) . ?
C23A H23A 0.9500 . ?
C23A C22A 1.389(4) . ?
C23A C24A 1.388(4) . ?
C8A H8A 0.9500 . ?
C15 C18 1.502(4) . ?
C15 C10 1.399(4) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26A C22A 1.507(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(4) . ?
C12 C11 1.389(4) . ?
C22 C26 1.509(4) . ?
C22 C23 1.389(4) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C10 C11 1.385(4) . ?
C9 H9 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.357(5) . ?
C5 C6 1.437(5) . ?
N1A C2A 1.341(4) . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C13 C17 1.505(5) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25A C20A 1.507(4) . ?
C13A C14A 1.390(5) . ?
C13A C12A 1.381(5) . ?
C24A C27A 1.506(4) . ?
C11A C10A 1.389(4) . ?
C11A C12A 1.386(5) . ?
N2 C3 1.374(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.413(5) . ?
C14A H14A 0.9500 . ?
C6 H6 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.385(4) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
N2A C3A 1.347(4) . ?
C12A H12A 0.9500 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C3A C2A 1.3900 . ?
C3A C4A 1.3900 . ?
C2A C1A 1.3900 . ?
C1A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
S1B N1B 1.640(16) . ?
S1B N2B 1.626(13) . ?
N1B C2B 1.246(14) . ?
N2B C3B 1.336(13) . ?
C4B H4B 0.9500 . ?
C4B C3B 1.3900 . ?
C4B C5B 1.3900 . ?
C3B C2B 1.3900 . ?
C2B C1B 1.3900 . ?
C1B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C6B C5B 1.3900 . ?
C5B H5B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Au1 C1 174.11(12) . . ?
C7A Au1A C1A 170.78(11) . . ?
C7A Au1A C1B 166.6(4) . . ?
N1 S1 N2 102.16(17) . . ?
N1A S1A N2A 101.1(2) . . ?
C8A N3A C10A 124.6(2) . . ?
C7A N3A C8A 111.4(3) . . ?
C7A N3A C10A 123.9(2) . . ?
C7 N4 C19 125.8(2) . . ?
C7 N4 C9 111.4(2) . . ?
C9 N4 C19 122.8(2) . . ?
C22A C21A H21A 119.2 . . ?
C22A C21A C20A 121.7(3) . . ?
C20A C21A H21A 119.2 . . ?
C8 N3 C10 124.2(2) . . ?
C7 N3 C8 111.9(2) . . ?
C7 N3 C10 123.9(2) . . ?
C2 N1 S1 107.3(2) . . ?
N1 C2 C3 111.4(3) . . ?
C1 C2 N1 126.5(3) . . ?
C1 C2 C3 122.1(3) . . ?
N3 C8 H8 126.9 . . ?
C9 C8 N3 106.3(3) . . ?
C9 C8 H8 126.9 . . ?
N4 C7 Au1 132.6(2) . . ?
N3 C7 Au1 123.7(2) . . ?
N3 C7 N4 103.7(2) . . ?
C9A N4A C19A 123.6(2) . . ?
C7A N4A C9A 110.8(2) . . ?
C7A N4A C19A 125.5(2) . . ?
N4A C9A H9A 126.5 . . ?
C8A C9A N4A 107.1(3) . . ?
C8A C9A H9A 126.5 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C22 C21 C20 121.5(3) . . ?
C20 C19 N4 119.2(3) . . ?
C20 C19 C24 122.5(3) . . ?
C24 C19 N4 118.3(2) . . ?
C2 C1 Au1 126.7(2) . . ?
C2 C1 C6 117.7(3) . . ?
C6 C1 Au1 115.6(2) . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13A C17A H17A 109.5 . . ?
C13A C17A H17B 109.5 . . ?
C13A C17A H17C 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C11 C16 H16D 109.5 . . ?
C11 C16 H16E 109.5 . . ?
C11 C16 H16F 109.5 . . ?
C24A C19A N4A 118.0(3) . . ?
C20A C19A N4A 119.4(3) . . ?
C20A C19A C24A 122.5(3) . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C11A C16A H16A 109.5 . . ?
C11A C16A H16B 109.5 . . ?
C11A C16A H16C 109.5 . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.0(3) . . ?
C14A C15A C10A 117.2(3) . . ?
C14A C15A C18A 121.3(3) . . ?
C10A C15A C18A 121.4(3) . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C20 C25 H25D 109.5 . . ?
C20 C25 H25E 109.5 . . ?
C20 C25 H25F 109.5 . . ?
C21 C20 C19 117.6(3) . . ?
C21 C20 C25 120.6(3) . . ?
C19 C20 C25 121.8(3) . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C24 C27 H27D 109.5 . . ?
C24 C27 H27E 109.5 . . ?
C24 C27 H27F 109.5 . . ?
C22A C23A H23A 118.9 . . ?
C24A C23A H23A 118.9 . . ?
C24A C23A C22A 122.3(3) . . ?
N3A C8A H8A 126.7 . . ?
C9A C8A N3A 106.5(3) . . ?
C9A C8A H8A 126.7 . . ?
C14 C15 C18 121.2(3) . . ?
C14 C15 C10 117.1(3) . . ?
C10 C15 C18 121.7(3) . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C22A C26A H26A 109.5 . . ?
C22A C26A H26B 109.5 . . ?
C22A C26A H26C 109.5 . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.0(3) . . ?
C21 C22 C26 120.6(3) . . ?
C21 C22 C23 118.8(3) . . ?
C23 C22 C26 120.6(3) . . ?
C15 C18 H18D 109.5 . . ?
C15 C18 H18E 109.5 . . ?
C15 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C15 C10 N3 118.2(3) . . ?
C11 C10 N3 118.8(2) . . ?
C11 C10 C15 123.0(3) . . ?
N4 C9 H9 126.7 . . ?
C8 C9 N4 106.7(3) . . ?
C8 C9 H9 126.7 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C2A N1A S1A 106.0(3) . . ?
C22 C26 H26D 109.5 . . ?
C22 C26 H26E 109.5 . . ?
C22 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C14 C13 C12 118.4(3) . . ?
C14 C13 C17 120.9(3) . . ?
C12 C13 C17 120.6(3) . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C20A C25A H25A 109.5 . . ?
C20A C25A H25B 109.5 . . ?
C20A C25A H25C 109.5 . . ?
C14A C13A C17A 120.4(3) . . ?
C12A C13A C17A 121.4(4) . . ?
C12A C13A C14A 118.2(3) . . ?
C12 C11 C16 121.1(3) . . ?
C10 C11 C16 121.4(3) . . ?
C10 C11 C12 117.5(3) . . ?
C21A C22A C26A 120.9(3) . . ?
C23A C22A C21A 118.4(3) . . ?
C23A C22A C26A 120.6(3) . . ?
C19A C24A C27A 121.0(3) . . ?
C23A C24A C19A 117.4(3) . . ?
C23A C24A C27A 121.6(3) . . ?
C10A C11A C16A 121.2(3) . . ?
C12A C11A C16A 121.6(3) . . ?
C12A C11A C10A 117.2(3) . . ?
C3 N2 S1 104.8(3) . . ?
C21A C20A C25A 120.6(3) . . ?
C19A C20A C21A 117.7(3) . . ?
C19A C20A C25A 121.7(3) . . ?
C5 C4 H4 121.2 . . ?
C5 C4 C3 117.6(3) . . ?
C3 C4 H4 121.2 . . ?
C15A C14A C13A 122.0(3) . . ?
C15A C14A H14A 119.0 . . ?
C13A C14A H14A 119.0 . . ?
N2 C3 C2 114.3(3) . . ?
N2 C3 C4 125.5(3) . . ?
C4 C3 C2 120.2(3) . . ?
C1 C6 C5 121.5(3) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N3A C7A Au1A 123.6(2) . . ?
N3A C7A N4A 104.3(2) . . ?
N4A C7A Au1A 132.0(2) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.1(3) . . ?
C24 C23 H23 118.9 . . ?
C15A C10A N3A 118.0(3) . . ?
C11A C10A N3A 119.2(3) . . ?
C11A C10A C15A 122.8(3) . . ?
C19 C24 C27 120.9(3) . . ?
C23 C24 C19 117.4(3) . . ?
C23 C24 C27 121.6(3) . . ?
C15A C18A H18A 109.5 . . ?
C15A C18A H18B 109.5 . . ?
C15A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C3A N2A S1A 104.4(3) . . ?
C13A C12A C11A 122.5(3) . . ?
C13A C12A H12A 118.7 . . ?
C11A C12A H12A 118.7 . . ?
C24A C27A H27A 109.5 . . ?
C24A C27A H27B 109.5 . . ?
C24A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
N2A C3A C2A 115.4(3) . . ?
N2A C3A C4A 124.6(3) . . ?
C2A C3A C4A 120.0 . . ?
N1A C2A C3A 113.1(2) . . ?
N1A C2A C1A 126.9(2) . . ?
C1A C2A C3A 120.0 . . ?
C2A C1A Au1A 123.67(14) . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A Au1A 116.31(14) . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C13 C17 H17D 109.5 . . ?
C13 C17 H17E 109.5 . . ?
C13 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
N2B S1B N1B 97.3(8) . . ?
C2B N1B S1B 110.2(12) . . ?
C3B N2B S1B 104.0(9) . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
N2B C3B C4B 123.3(9) . . ?
N2B C3B C2B 116.7(9) . . ?
C4B C3B C2B 120.0 . . ?
N1B C2B C3B 111.7(10) . . ?
N1B C2B C1B 128.1(10) . . ?
C1B C2B C3B 120.0 . . ?
C2B C1B Au1A 118.5(7) . . ?
C6B C1B Au1A 121.5(7) . . ?
C6B C1B C2B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 C1 C6 C5 -179.1(3) . . . . ?
Au1A C1A C6A C5A -178.3(2) . . . . ?
Au1A C1B C6B C5B -179.7(10) . . . . ?
S1 N1 C2 C1 -178.1(3) . . . . ?
S1 N1 C2 C3 1.3(3) . . . . ?
S1 N2 C3 C2 0.5(4) . . . . ?
S1 N2 C3 C4 -179.3(3) . . . . ?
S1A N1A C2A C3A -1.1(3) . . . . ?
S1A N1A C2A C1A 178.3(2) . . . . ?
S1A N2A C3A C2A 0.0(4) . . . . ?
S1A N2A C3A C4A -178.65(19) . . . . ?
N4 C19 C20 C21 -176.5(2) . . . . ?
N4 C19 C20 C25 1.8(4) . . . . ?
N4 C19 C24 C27 -2.7(4) . . . . ?
N4 C19 C24 C23 176.2(3) . . . . ?
N3 C8 C9 N4 -0.4(3) . . . . ?
N3 C10 C11 C16 -3.0(4) . . . . ?
N3 C10 C11 C12 177.5(3) . . . . ?
N1 S1 N2 C3 0.3(3) . . . . ?
N1 C2 C1 Au1 0.4(5) . . . . ?
N1 C2 C1 C6 179.1(3) . . . . ?
N1 C2 C3 N2 -1.2(4) . . . . ?
N1 C2 C3 C4 178.6(3) . . . . ?
C2 C1 C6 C5 2.0(5) . . . . ?
C8 N3 C7 Au1 -178.4(2) . . . . ?
C8 N3 C7 N4 0.6(3) . . . . ?
C8 N3 C10 C15 83.7(4) . . . . ?
C8 N3 C10 C11 -94.9(3) . . . . ?
C7 N4 C19 C20 -103.3(3) . . . . ?
C7 N4 C19 C24 79.2(4) . . . . ?
C7 N4 C9 C8 0.7(3) . . . . ?
C7 N3 C8 C9 -0.1(4) . . . . ?
C7 N3 C10 C15 -95.4(3) . . . . ?
C7 N3 C10 C11 85.9(4) . . . . ?
N4A C9A C8A N3A -0.1(4) . . . . ?
N4A C19A C24A C23A -176.3(3) . . . . ?
N4A C19A C24A C27A 3.7(4) . . . . ?
N4A C19A C20A C21A 177.7(3) . . . . ?
N4A C19A C20A C25A -1.5(4) . . . . ?
C9A N4A C19A C24A 94.6(4) . . . . ?
C9A N4A C19A C20A -82.7(4) . . . . ?
C9A N4A C7A Au1A 177.8(2) . . . . ?
C9A N4A C7A N3A -0.3(3) . . . . ?
C21 C22 C23 C24 1.6(5) . . . . ?
C19 N4 C7 Au1 0.4(4) . . . . ?
C19 N4 C7 N3 -178.4(2) . . . . ?
C19 N4 C9 C8 178.5(3) . . . . ?
C1 C2 C3 N2 178.3(3) . . . . ?
C1 C2 C3 C4 -1.9(5) . . . . ?
C17A C13A C14A C15A -177.7(3) . . . . ?
C17A C13A C12A C11A 177.0(3) . . . . ?
C19A N4A C9A C8A -176.2(3) . . . . ?
C19A N4A C7A Au1A -5.8(5) . . . . ?
C19A N4A C7A N3A 176.1(3) . . . . ?
C16A C11A C10A N3A 1.5(4) . . . . ?
C16A C11A C10A C15A -178.5(3) . . . . ?
C16A C11A C12A C13A 180.0(3) . . . . ?
C14 C15 C10 N3 -177.3(3) . . . . ?
C14 C15 C10 C11 1.3(5) . . . . ?
C20 C21 C22 C26 176.6(3) . . . . ?
C20 C21 C22 C23 -2.0(4) . . . . ?
C20 C19 C24 C27 179.9(3) . . . . ?
C20 C19 C24 C23 -1.2(4) . . . . ?
C8A N3A C7A Au1A -178.0(2) . . . . ?
C8A N3A C7A N4A 0.2(3) . . . . ?
C8A N3A C10A C15A -86.0(4) . . . . ?
C8A N3A C10A C11A 94.0(4) . . . . ?
C15 C14 C13 C12 -1.2(5) . . . . ?
C15 C14 C13 C17 177.0(3) . . . . ?
C15 C10 C11 C16 178.4(3) . . . . ?
C15 C10 C11 C12 -1.2(5) . . . . ?
C22 C21 C20 C19 0.8(4) . . . . ?
C22 C21 C20 C25 -177.5(3) . . . . ?
C22 C23 C24 C19 0.0(5) . . . . ?
C22 C23 C24 C27 178.8(3) . . . . ?
C18 C15 C10 N3 3.5(4) . . . . ?
C18 C15 C10 C11 -177.9(3) . . . . ?
C10 N3 C8 C9 -179.3(3) . . . . ?
C10 N3 C7 Au1 0.8(4) . . . . ?
C10 N3 C7 N4 179.8(2) . . . . ?
C9 N4 C7 Au1 178.0(2) . . . . ?
C9 N4 C7 N3 -0.8(3) . . . . ?
C9 N4 C19 C20 79.3(4) . . . . ?
C9 N4 C19 C24 -98.2(3) . . . . ?
C5 C4 C3 C2 2.4(5) . . . . ?
C5 C4 C3 N2 -177.8(4) . . . . ?
N1A S1A N2A C3A -0.6(3) . . . . ?
N1A C2A C1A Au1A -1.2(4) . . . . ?
N1A C2A C1A C6A -179.4(3) . . . . ?
C26 C22 C23 C24 -177.0(3) . . . . ?
C13 C14 C15 C18 179.1(3) . . . . ?
C13 C14 C15 C10 -0.1(5) . . . . ?
C13 C12 C11 C16 -179.8(3) . . . . ?
C13 C12 C11 C10 -0.3(5) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C11 C12 C13 C17 -176.8(3) . . . . ?
C22A C21A C20A C19A -1.7(4) . . . . ?
C22A C21A C20A C25A 177.5(3) . . . . ?
C22A C23A C24A C19A -1.3(4) . . . . ?
C22A C23A C24A C27A 178.7(3) . . . . ?
C24A C19A C20A C21A 0.6(4) . . . . ?
C24A C19A C20A C25A -178.6(3) . . . . ?
C24A C23A C22A C21A 0.3(5) . . . . ?
C24A C23A C22A C26A 179.1(3) . . . . ?
N2 S1 N1 C2 -1.0(3) . . . . ?
C20A C21A C22A C23A 1.3(5) . . . . ?
C20A C21A C22A C26A -177.5(3) . . . . ?
C20A C19A C24A C23A 0.9(4) . . . . ?
C20A C19A C24A C27A -179.1(3) . . . . ?
C4 C5 C6 C1 -1.4(5) . . . . ?
C14A C15A C10A N3A 178.6(3) . . . . ?
C14A C15A C10A C11A -1.4(5) . . . . ?
C14A C13A C12A C11A -1.4(5) . . . . ?
C3 C2 C1 Au1 -179.0(2) . . . . ?
C3 C2 C1 C6 -0.3(4) . . . . ?
C6 C5 C4 C3 -0.8(5) . . . . ?
C7A N3A C8A C9A -0.1(4) . . . . ?
C7A N3A C10A C15A 90.6(4) . . . . ?
C7A N3A C10A C11A -89.4(4) . . . . ?
C7A N4A C9A C8A 0.3(4) . . . . ?
C7A N4A C19A C24A -81.4(4) . . . . ?
C7A N4A C19A C20A 101.3(4) . . . . ?
C10A N3A C8A C9A 176.9(3) . . . . ?
C10A N3A C7A Au1A 5.0(4) . . . . ?
C10A N3A C7A N4A -176.7(3) . . . . ?
C10A C15A C14A C13A 0.7(5) . . . . ?
C10A C11A C12A C13A 0.7(5) . . . . ?
C24 C19 C20 C21 0.8(4) . . . . ?
C24 C19 C20 C25 179.1(3) . . . . ?
C18A C15A C14A C13A -178.1(3) . . . . ?
C18A C15A C10A N3A -2.7(4) . . . . ?
C18A C15A C10A C11A 177.3(3) . . . . ?
N2A S1A N1A C2A 1.0(3) . . . . ?
N2A C3A C2A N1A 0.8(4) . . . . ?
N2A C3A C2A C1A -178.7(3) . . . . ?
N2A C3A C4A C5A 178.6(4) . . . . ?
C12A C13A C14A C15A 0.7(5) . . . . ?
C12A C11A C10A N3A -179.2(3) . . . . ?
C12A C11A C10A C15A 0.8(5) . . . . ?
C3A C2A C1A Au1A 178.2(2) . . . . ?
C3A C2A C1A C6A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C1A C6A C5A C4A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C4A C3A C2A N1A 179.5(3) . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
S1B N1B C2B C3B -3(3) . . . . ?
S1B N1B C2B C1B -177.9(11) . . . . ?
S1B N2B C3B C4B 177.1(9) . . . . ?
S1B N2B C3B C2B -1.2(19) . . . . ?
N1B S1B N2B C3B 0(2) . . . . ?
N1B C2B C1B Au1A -5(2) . . . . ?
N1B C2B C1B C6B 175(2) . . . . ?
N2B S1B N1B C2B 2(3) . . . . ?
N2B C3B C2B N1B 3(2) . . . . ?
N2B C3B C2B C1B 178.3(17) . . . . ?
C4B C3B C2B N1B -176(2) . . . . ?
C4B C3B C2B C1B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C2B C1B Au1A 179.8(10) . . . . ?
C3B C2B C1B C6B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C1B C6B C5B C4B 0.0 . . . . ?
C5B C4B C3B N2B -178.2(18) . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2125289'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;Uppsala University
Sweden
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_audit_creation_date             2022-01-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H39 Au N4 S'
_chemical_formula_sum            'C33 H39 Au N4 S'
_chemical_formula_weight         720.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.819(2)
_cell_length_b                   14.047(3)
_cell_length_c                   18.837(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.458(4)
_cell_angle_gamma                90
_cell_volume                     3107.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    170
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.670
_shelx_estimated_absorpt_T_min   0.445
_exptl_absorpt_coefficient_mu    4.829
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1105 before and 0.0752 after correction.
The Ratio of minimum to maximum transmission is 0.6356.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            120163
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.548
_diffrn_reflns_theta_min         1.734
_diffrn_ambient_temperature      170
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6957
_reflns_number_total             7800
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7800
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0179
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0148P)²+2.2770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0436
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33-H33C \\sim C33B-H33E
 with sigma of 0.02
 C33-H33A \\sim C33B-H33F
 with sigma of 0.04
 C33-H33B \\sim C33B-H33D
 with sigma of 0.04
 H33A-H33B \\sim H33F-H33D
 with sigma of 0.04
 H33A-H33C \\sim H33F-H33E
 with sigma of 0.04
 H33B-H33C \\sim H33D-H33E
 with sigma of 0.04
 C32-H32A \\sim C32B-H32E
 with sigma of 0.04
 C32-H32B \\sim C32B-H32D
 with sigma of 0.04
 C32-H32C \\sim C32B-H32F
 with sigma of 0.04
 H32A-H32B \\sim H32E-H32D
 with sigma of 0.04
 H32A-H32C \\sim H32E-H32F
 with sigma of 0.04
 H32B-H32C \\sim H32D-H32F
 with sigma of 0.04
 C31-H31 \\sim C31-H31A
 with sigma of 0.02
 C31-C33 \\sim C31-C33B
 with sigma of 0.04
 C31-H33A \\sim C31-H33F
 with sigma of 0.04
 C31-H33B \\sim C31-H33D
 with sigma of 0.04
 C31-H33C \\sim C31-H33E
 with sigma of 0.04
 C31-C32 \\sim C31-C32B
 with sigma of 0.04
 C31-H32A \\sim C31-H32E
 with sigma of 0.04
 C31-H32B \\sim C31-H32D
 with sigma of 0.04
 C31-H32C \\sim C31-H32F
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C31, H31, C33, H33A, H33B, H33C, C32, H32A, H32B, H32C, H32D, H31A, C33B,
 H33D, H33E, C32B, H32E, H32F, H33F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H32D)=Sof(H31A)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(C32B)=Sof(H32E)=
 Sof(H32F)=Sof(H33F)=1-FVAR(1)
 Sof(H31)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C28(H28), C16(H16), C20(H20), C31(H31)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C24(H24), C8(H8), C2(H2), C26(H26), C13(H13), C25(H25), C14(H14),
 C4(H4), C3(H3), C12(H12)
5.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C18(H18A,H18B,H18C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C33(H33A,H33B,H33C), C32(H32A,
 H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.74762(2) 0.52622(2) 0.34854(2) 0.01653(3) Uani 1 1 d . . . . .
S1 S 0.70415(5) 0.17402(4) 0.37773(3) 0.02913(12) Uani 1 1 d . . . . .
N3 N 0.59247(14) 0.68398(11) 0.29379(8) 0.0150(3) Uani 1 1 d . . . . .
N4 N 0.70013(14) 0.65237(11) 0.21287(8) 0.0145(3) Uani 1 1 d . . . . .
C7 C 0.68134(16) 0.62826(13) 0.28006(9) 0.0144(3) Uani 1 1 d . . . . .
N1 N 0.78121(16) 0.16863(14) 0.45428(10) 0.0273(4) Uani 1 1 d . . . A 1
N2 N 0.71059(17) 0.28671(13) 0.35992(9) 0.0246(4) Uani 1 1 d . . . B 1
C1 C 0.80289(17) 0.42611(15) 0.42249(10) 0.0202(4) Uani 1 1 d . . . . .
C22 C 0.79345(16) 0.61806(14) 0.17639(9) 0.0161(4) Uani 1 1 d . . . . .
C5 C 0.81615(18) 0.25833(15) 0.46943(11) 0.0213(4) Uani 1 1 d . . . . .
C23 C 0.78263(18) 0.52933(14) 0.14285(10) 0.0174(4) Uani 1 1 d . . . . .
C10 C 0.55343(17) 0.69081(13) 0.36354(9) 0.0158(4) Uani 1 1 d . . . . .
C9 C 0.62345(17) 0.72122(14) 0.18508(10) 0.0187(4) Uani 1 1 d . . . . .
H9 H 0.619517 0.748989 0.138883 0.022 Uiso 1 1 calc R U . . .
C6 C 0.77616(17) 0.32751(15) 0.41551(10) 0.0191(4) Uani 1 1 d . . . . .
C24 C 0.8732(2) 0.49968(16) 0.10626(12) 0.0252(5) Uani 1 1 d . . . . .
H24 H 0.868740 0.440173 0.082149 0.030 Uiso 1 1 calc R U . . .
C11 C 0.61567(17) 0.75030(14) 0.41364(10) 0.0195(4) Uani 1 1 d . . . . .
C8 C 0.55575(17) 0.74123(14) 0.23591(10) 0.0178(4) Uani 1 1 d . . . . .
H8 H 0.494884 0.785745 0.232737 0.021 Uiso 1 1 calc R U . . .
C27 C 0.88899(18) 0.67668(15) 0.17545(10) 0.0199(4) Uani 1 1 d . . . . .
C2 C 0.86777(19) 0.44940(16) 0.48537(11) 0.0243(4) Uani 1 1 d . . . . .
H2 H 0.886061 0.514577 0.493777 0.029 Uiso 1 1 calc R U . . .
C26 C 0.97700(18) 0.64277(17) 0.13909(12) 0.0264(5) Uani 1 1 d . . . . .
H26 H 1.043728 0.680179 0.137924 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4823(2) 0.70588(16) 0.49659(11) 0.0264(5) Uani 1 1 d . . . . .
H13 H 0.457154 0.711576 0.542560 0.032 Uiso 1 1 calc R U . . .
C28 C 0.67631(19) 0.46874(14) 0.14245(11) 0.0215(4) Uani 1 1 d . . . . .
H28 H 0.628099 0.497111 0.177347 0.026 Uiso 1 1 calc R U . . .
C15 C 0.45880(18) 0.63799(14) 0.37803(10) 0.0192(4) Uani 1 1 d . . . . .
C16 C 0.71982(19) 0.80558(17) 0.39680(12) 0.0263(5) Uani 1 1 d . . . . .
H16 H 0.747434 0.775537 0.353807 0.032 Uiso 1 1 calc R U . . .
C25 C 0.9692(2) 0.55587(17) 0.10472(12) 0.0291(5) Uani 1 1 d . . . . .
H25 H 1.030040 0.534457 0.079848 0.035 Uiso 1 1 calc R U . . .
C14 C 0.42413(19) 0.64688(15) 0.44616(11) 0.0241(4) Uani 1 1 d . . . . .
H14 H 0.359947 0.612078 0.458030 0.029 Uiso 1 1 calc R U . . .
C20 C 0.39634(19) 0.57144(15) 0.32368(11) 0.0254(4) Uani 1 1 d . . . . .
H20 H 0.432768 0.576819 0.278439 0.030 Uiso 1 1 calc R U . . .
C4 C 0.88499(19) 0.28742(17) 0.53194(11) 0.0272(5) Uani 1 1 d . . . . .
H4 H 0.913006 0.242892 0.567613 0.033 Uiso 1 1 calc R U . . .
C3 C 0.90947(19) 0.38198(18) 0.53887(11) 0.0282(5) Uani 1 1 d . . . . .
H3 H 0.955439 0.403672 0.580329 0.034 Uiso 1 1 calc R U . . .
C12 C 0.57672(19) 0.75669(16) 0.48089(11) 0.0248(4) Uani 1 1 d . . . . .
H12 H 0.615667 0.796541 0.516355 0.030 Uiso 1 1 calc R U . . .
C30 C 0.7035(2) 0.36691(17) 0.16545(14) 0.0367(6) Uani 1 1 d . . . . .
H30A H 0.749008 0.336792 0.131260 0.055 Uiso 1 1 calc R U . . .
H30B H 0.632498 0.331352 0.166914 0.055 Uiso 1 1 calc R U . . .
H30C H 0.746690 0.366859 0.213028 0.055 Uiso 1 1 calc R U . . .
C29 C 0.6082(2) 0.47182(19) 0.06870(14) 0.0375(6) Uani 1 1 d . . . . .
H29A H 0.584959 0.537510 0.057251 0.056 Uiso 1 1 calc R U . . .
H29B H 0.540444 0.431597 0.068569 0.056 Uiso 1 1 calc R U . . .
H29C H 0.655517 0.448321 0.032926 0.056 Uiso 1 1 calc R U . . .
C18 C 0.6914(3) 0.9088(2) 0.37820(17) 0.0475(7) Uani 1 1 d . . . . .
H18A H 0.628158 0.911165 0.339854 0.071 Uiso 1 1 calc R U . . .
H18B H 0.758264 0.940023 0.362270 0.071 Uiso 1 1 calc R U . . .
H18C H 0.669528 0.941603 0.420473 0.071 Uiso 1 1 calc R U . . .
C31 C 0.8995(2) 0.77251(16) 0.21300(12) 0.0275(5) Uani 1 1 d D . . . .
H31 H 0.829663 0.784187 0.237143 0.033 Uiso 0.61(3) 1 calc DR U P C 1
C17 C 0.8168(2) 0.8004(3) 0.45738(17) 0.0544(8) Uani 1 1 d . . . . .
H17A H 0.793136 0.830907 0.500105 0.082 Uiso 1 1 calc R U . . .
H17B H 0.883728 0.833368 0.443059 0.082 Uiso 1 1 calc R U . . .
H17C H 0.835925 0.733612 0.467888 0.082 Uiso 1 1 calc R U . . .
C19 C 0.2709(2) 0.5983(2) 0.30688(14) 0.0376(6) Uani 1 1 d . . . . .
H19A H 0.232664 0.592114 0.350184 0.056 Uiso 1 1 calc R U . . .
H19B H 0.234673 0.555824 0.269804 0.056 Uiso 1 1 calc R U . . .
H19C H 0.264993 0.664256 0.289879 0.056 Uiso 1 1 calc R U . . .
C21 C 0.4089(3) 0.46869(18) 0.3493(2) 0.0534(8) Uani 1 1 d . . . . .
H21A H 0.489800 0.451842 0.356846 0.080 Uiso 1 1 calc R U . . .
H21B H 0.369531 0.426377 0.313218 0.080 Uiso 1 1 calc R U . . .
H21C H 0.375364 0.461782 0.394298 0.080 Uiso 1 1 calc R U . . .
C33 C 0.9087(14) 0.8500(6) 0.1557(8) 0.046(2) Uani 0.61(3) 1 d D . P C 1
H33A H 0.977881 0.839597 0.132544 0.069 Uiso 0.61(3) 1 calc DR U P C 1
H33B H 0.911970 0.912880 0.178317 0.069 Uiso 0.61(3) 1 calc DR U P C 1
H33C H 0.841960 0.846589 0.119815 0.069 Uiso 0.61(3) 1 calc DR U P C 1
C32 C 1.0030(14) 0.7753(10) 0.2682(9) 0.064(3) Uani 0.61(3) 1 d D . P C 1
H32A H 0.996840 0.725093 0.303643 0.097 Uiso 0.61(3) 1 calc DR U P C 1
H32B H 1.007351 0.837441 0.291924 0.097 Uiso 0.61(3) 1 calc DR U P C 1
H32C H 1.071846 0.765116 0.244592 0.097 Uiso 0.61(3) 1 calc DR U P C 1
H32D H 0.970(5) 0.820(3) 0.312(2) 0.03(2) Uiso 0.39(3) 1 d D . P C 2
H31A H 0.823(3) 0.794(5) 0.224(4) 0.041 Uiso 0.39(3) 1 d D U P C 2
C33B C 0.947(2) 0.8554(11) 0.1742(9) 0.048(4) Uani 0.39(3) 1 d D . P C 2
H33D H 0.942(4) 0.915(2) 0.202(2) 0.020(16) Uiso 0.39(3) 1 d D . P C 2
H33E H 0.907(5) 0.862(4) 0.1261(17) 0.04(3) Uiso 0.39(3) 1 d D . P C 2
C32B C 0.9704(12) 0.7592(10) 0.2883(7) 0.036(3) Uani 0.39(3) 1 d D . P C 2
H32E H 0.937(4) 0.708(3) 0.313(2) 0.028(19) Uiso 0.39(3) 1 d D . P C 2
H32F H 1.045(3) 0.741(4) 0.277(2) 0.012(18) Uiso 0.39(3) 1 d D . P C 2
H33F H 1.029(3) 0.845(3) 0.170(3) 0.04(2) Uiso 0.39(3) 1 d D . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C7 2.0261(18) . ?
Au1 C1 2.035(2) . ?
S1 N1 1.618(2) . ?
S1 N2 1.6217(19) . ?
N3 C7 1.358(2) . ?
N3 C10 1.444(2) . ?
N3 C8 1.385(2) . ?
N4 C7 1.352(2) . ?
N4 C22 1.446(2) . ?
N4 C9 1.387(2) . ?
N1 C5 1.347(3) . ?
N2 C6 1.358(3) . ?
C1 C6 1.423(3) . ?
C1 C2 1.376(3) . ?
C22 C23 1.397(3) . ?
C22 C27 1.399(3) . ?
C5 C6 1.446(3) . ?
C5 C4 1.414(3) . ?
C23 C24 1.400(3) . ?
C23 C28 1.517(3) . ?
C10 C11 1.405(3) . ?
C10 C15 1.395(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.345(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C11 C16 1.519(3) . ?
C11 C12 1.398(3) . ?
C8 H8 0.9500 . ?
C27 C26 1.392(3) . ?
C27 C31 1.519(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.430(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.380(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(3) . ?
C13 C12 1.384(3) . ?
C28 H28 1.0000 . ?
C28 C30 1.519(3) . ?
C28 C29 1.526(3) . ?
C15 C14 1.396(3) . ?
C15 C20 1.516(3) . ?
C16 H16 1.0000 . ?
C16 C18 1.520(4) . ?
C16 C17 1.526(4) . ?
C25 H25 0.9500 . ?
C14 H14 0.9500 . ?
C20 H20 1.0000 . ?
C20 C19 1.528(3) . ?
C20 C21 1.524(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.363(3) . ?
C3 H3 0.9500 . ?
C12 H12 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C33 1.545(9) . ?
C31 C32 1.514(8) . ?
C31 H31A 1.00(2) . ?
C31 C33B 1.516(13) . ?
C31 C32B 1.576(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33B H33D 0.99(3) . ?
C33B H33E 0.977(18) . ?
C33B H33F 0.99(3) . ?
C32B H32D 0.96(3) . ?
C32B H32E 0.96(3) . ?
C32B H32F 0.97(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Au1 C1 175.01(7) . . ?
N1 S1 N2 101.25(10) . . ?
C7 N3 C10 123.01(15) . . ?
C7 N3 C8 111.43(15) . . ?
C8 N3 C10 125.03(16) . . ?
C7 N4 C22 125.14(16) . . ?
C7 N4 C9 111.02(15) . . ?
C9 N4 C22 123.63(15) . . ?
N3 C7 Au1 122.58(12) . . ?
N4 C7 Au1 132.88(14) . . ?
N4 C7 N3 104.23(15) . . ?
C5 N1 S1 105.87(15) . . ?
C6 N2 S1 106.77(14) . . ?
C6 C1 Au1 123.96(15) . . ?
C2 C1 Au1 122.00(16) . . ?
C2 C1 C6 114.03(18) . . ?
C23 C22 N4 118.46(17) . . ?
C23 C22 C27 123.53(18) . . ?
C27 C22 N4 118.00(17) . . ?
N1 C5 C6 114.32(19) . . ?
N1 C5 C4 125.51(19) . . ?
C4 C5 C6 120.17(19) . . ?
C22 C23 C24 116.87(19) . . ?
C22 C23 C28 122.45(18) . . ?
C24 C23 C28 120.62(18) . . ?
C11 C10 N3 117.00(17) . . ?
C15 C10 N3 119.22(17) . . ?
C15 C10 C11 123.77(17) . . ?
N4 C9 H9 126.5 . . ?
C8 C9 N4 107.03(16) . . ?
C8 C9 H9 126.5 . . ?
N2 C6 C1 125.70(18) . . ?
N2 C6 C5 111.79(19) . . ?
C1 C6 C5 122.51(19) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 H24 119.5 . . ?
C10 C11 C16 122.63(17) . . ?
C12 C11 C10 116.47(19) . . ?
C12 C11 C16 120.90(19) . . ?
N3 C8 H8 126.9 . . ?
C9 C8 N3 106.28(17) . . ?
C9 C8 H8 126.9 . . ?
C22 C27 C31 122.65(18) . . ?
C26 C27 C22 116.97(19) . . ?
C26 C27 C31 120.37(19) . . ?
C1 C2 H2 117.8 . . ?
C1 C2 C3 124.3(2) . . ?
C3 C2 H2 117.8 . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.3(2) . . ?
C25 C26 H26 119.4 . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.82(18) . . ?
C12 C13 H13 119.6 . . ?
C23 C28 H28 107.8 . . ?
C23 C28 C30 112.23(19) . . ?
C23 C28 C29 109.90(18) . . ?
C30 C28 H28 107.8 . . ?
C30 C28 C29 111.08(19) . . ?
C29 C28 H28 107.8 . . ?
C10 C15 C14 117.20(19) . . ?
C10 C15 C20 122.44(17) . . ?
C14 C15 C20 120.34(19) . . ?
C11 C16 H16 107.4 . . ?
C11 C16 C18 111.9(2) . . ?
C11 C16 C17 112.2(2) . . ?
C18 C16 H16 107.4 . . ?
C18 C16 C17 110.2(2) . . ?
C17 C16 H16 107.4 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C13 C14 C15 120.7(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C15 C20 H20 107.8 . . ?
C15 C20 C19 112.03(18) . . ?
C15 C20 C21 110.3(2) . . ?
C19 C20 H20 107.8 . . ?
C21 C20 H20 107.8 . . ?
C21 C20 C19 110.9(2) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 C5 117.23(19) . . ?
C3 C4 H4 121.4 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.1 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12 119.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C27 C31 H31 109.2 . . ?
C27 C31 C33 107.9(6) . . ?
C27 C31 H31A 110(4) . . ?
C27 C31 C32B 108.8(5) . . ?
C33 C31 H31 109.2 . . ?
C32 C31 C27 111.1(4) . . ?
C32 C31 H31 109.2 . . ?
C32 C31 C33 110.3(5) . . ?
C33B C31 C27 118.1(6) . . ?
C33B C31 H31A 105(4) . . ?
C33B C31 C32B 109.7(7) . . ?
C32B C31 H31A 104(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33B H33D 110(3) . . ?
C31 C33B H33E 111(3) . . ?
C31 C33B H33F 110(3) . . ?
H33D C33B H33E 111(4) . . ?
H33D C33B H33F 106(3) . . ?
H33E C33B H33F 109(4) . . ?
C31 C32B H32D 106(3) . . ?
C31 C32B H32E 108(3) . . ?
C31 C32B H32F 104(3) . . ?
H32D C32B H32E 115(3) . . ?
H32D C32B H32F 113(4) . . ?
H32E C32B H32F 110(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 C1 C6 N2 -0.5(3) . . . . ?
Au1 C1 C6 C5 -179.47(14) . . . . ?
Au1 C1 C2 C3 -179.55(17) . . . . ?
S1 N1 C5 C6 0.0(2) . . . . ?
S1 N1 C5 C4 179.31(18) . . . . ?
S1 N2 C6 C1 -179.03(17) . . . . ?
S1 N2 C6 C5 0.0(2) . . . . ?
N3 C10 C11 C16 -0.2(3) . . . . ?
N3 C10 C11 C12 179.70(18) . . . . ?
N3 C10 C15 C14 -179.97(18) . . . . ?
N3 C10 C15 C20 1.4(3) . . . . ?
N4 C22 C23 C24 178.15(18) . . . . ?
N4 C22 C23 C28 0.9(3) . . . . ?
N4 C22 C27 C26 -179.05(18) . . . . ?
N4 C22 C27 C31 2.0(3) . . . . ?
N4 C9 C8 N3 -0.1(2) . . . . ?
C7 N3 C10 C11 79.6(2) . . . . ?
C7 N3 C10 C15 -99.4(2) . . . . ?
C7 N3 C8 C9 -0.3(2) . . . . ?
C7 N4 C22 C23 82.8(2) . . . . ?
C7 N4 C22 C27 -98.5(2) . . . . ?
C7 N4 C9 C8 0.4(2) . . . . ?
N1 S1 N2 C6 -0.07(16) . . . . ?
N1 C5 C6 N2 0.0(2) . . . . ?
N1 C5 C6 C1 179.11(18) . . . . ?
N1 C5 C4 C3 -178.4(2) . . . . ?
N2 S1 N1 C5 0.07(16) . . . . ?
C1 C2 C3 C4 -1.6(4) . . . . ?
C22 N4 C7 Au1 -12.1(3) . . . . ?
C22 N4 C7 N3 174.25(17) . . . . ?
C22 N4 C9 C8 -174.51(17) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C22 C23 C28 C30 -130.1(2) . . . . ?
C22 C23 C28 C29 105.8(2) . . . . ?
C22 C27 C26 C25 1.0(3) . . . . ?
C22 C27 C31 C33 -118.1(7) . . . . ?
C22 C27 C31 C32 120.9(10) . . . . ?
C22 C27 C31 C33B -137.4(11) . . . . ?
C22 C27 C31 C32B 96.7(7) . . . . ?
C5 C4 C3 C2 -0.1(3) . . . . ?
C23 C22 C27 C26 -0.4(3) . . . . ?
C23 C22 C27 C31 -179.31(19) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C10 N3 C7 Au1 14.0(3) . . . . ?
C10 N3 C7 N4 -171.51(17) . . . . ?
C10 N3 C8 C9 171.56(18) . . . . ?
C10 C11 C16 C18 99.3(2) . . . . ?
C10 C11 C16 C17 -136.2(2) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C10 C15 C14 C13 -0.1(3) . . . . ?
C10 C15 C20 C19 -121.4(2) . . . . ?
C10 C15 C20 C21 114.5(2) . . . . ?
C9 N4 C7 Au1 173.03(15) . . . . ?
C9 N4 C7 N3 -0.6(2) . . . . ?
C9 N4 C22 C23 -103.0(2) . . . . ?
C9 N4 C22 C27 75.7(2) . . . . ?
C6 C1 C2 C3 2.2(3) . . . . ?
C6 C5 C4 C3 1.0(3) . . . . ?
C24 C23 C28 C30 52.8(3) . . . . ?
C24 C23 C28 C29 -71.3(3) . . . . ?
C11 C10 C15 C14 1.1(3) . . . . ?
C11 C10 C15 C20 -177.52(19) . . . . ?
C8 N3 C7 Au1 -173.90(13) . . . . ?
C8 N3 C7 N4 0.6(2) . . . . ?
C8 N3 C10 C11 -91.3(2) . . . . ?
C8 N3 C10 C15 89.7(2) . . . . ?
C27 C22 C23 C24 -0.5(3) . . . . ?
C27 C22 C23 C28 -177.75(19) . . . . ?
C27 C26 C25 C24 -0.6(4) . . . . ?
C2 C1 C6 N2 177.76(19) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
C26 C27 C31 C33 63.0(7) . . . . ?
C26 C27 C31 C32 -58.0(11) . . . . ?
C26 C27 C31 C33B 43.7(11) . . . . ?
C26 C27 C31 C32B -82.2(7) . . . . ?
C28 C23 C24 C25 178.2(2) . . . . ?
C15 C10 C11 C16 178.80(19) . . . . ?
C15 C10 C11 C12 -1.3(3) . . . . ?
C16 C11 C12 C13 -179.5(2) . . . . ?
C14 C13 C12 C11 0.3(3) . . . . ?
C14 C15 C20 C19 60.1(3) . . . . ?
C14 C15 C20 C21 -64.1(3) . . . . ?
C20 C15 C14 C13 178.5(2) . . . . ?
C4 C5 C6 N2 -179.40(19) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C12 C11 C16 C18 -80.6(3) . . . . ?
C12 C11 C16 C17 43.9(3) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C31 C27 C26 C25 179.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
